PHREEQC Direct Calc Model

Navigation: Models ➔ TCE Models ➔ PHREEQC ➔ PHREEQC Direct Calc Model

Formally released as part of Build 139 (first available as BETA version in Build 138). The PHREEQC SysCAD TCE option and models documentation is for the latest version of SysCAD.

General Description

The PHREEQC Direct Calc model allows the user to 'call' the PHREEQC solver to determine the state of an aqueous solution at a given temperature/enthalpy and pressure. The user enters the mass or molar makeup of the 'Feed' stream, and the unit will then determine the equilibrium conditions of the resulting stream at the user defined temperature/enthalpy and pressure.

The model has no links to any other models in SysCAD. Therefore, this model is not a part of any SysCAD network, but is a stand-alone calculation that allows the user to check the status of an aqueous solution.

Notes

1. The user MUST have added and configured a PHREEQC Model Configuration unit in the SysCAD project before this unit can function.
2. The user MUST have installed a version of PHREEQC on their computer to make use of the PHREEQC functionality in SysCAD. Please see https://www.usgs.gov/software/phreeqc-version-3 for more information.

Diagram

The diagram shows the default drawing of a PHREEQC Direct Calc unit model.

Inputs and Outputs

There are no connections to this unit.

Model Theory

The PHREEQC Direct Calc Model uses the PHREEQC algorithms and data to determine the status of the aqueous solution.

The PHREEQC Direct Calc Model calls the PHREEQC algorithms to determine the status of the mixture using the PHREEQC "DInput" data. The PHREEQC results are displayed in the "Output" tab using PHREEQC species.

The DInput, Input, Output and Diff pages are displayed using PHREEQC species, as defined in the database (.dat) file specified in the corresponding PHREEQC Model Configuration unit model. The species used in the SysCAD project are not used in this model.

Calculation of Osmotic Pressure

PHREEQC calculates the activity of water, which is then used to calculate the osmotic pressure by the Van't Hoff formula. The Van't Hoff formula is:

$\displaystyle{ \Pi=-\frac{RT}{\overline{V}}ln(a_w) }$

where $\displaystyle{ \Pi }$ is the osmotic pressure, $\displaystyle{ \overline{V} }$ is the partial molar volume of water (ideal), and $\displaystyle{ a_w }$ is the activity of water (mole fraction basis).

Workflow

The suggested workflow for configuring the model is:

1. Make sure the project contains at least one of the PHREEQC Model Configuration model, and the model is loaded with the correct PHREEQC database file you would like to use for the direct calculation.
2. On the Direct Calc DInput tab page, type in the required feed properties for T, P and mass or mole flow of individual species.
3. Perform an equilibrium calculation based on constant Temperature by pressing the button on the PHREEQCDirectCalc tab page.
4. The Results are displayed on the PHREEQCResults and Output tabs.

NOTES:

1. The PHREEQC Direct Calc Model does not require species mapping between PHREEQC and SysCAD.

Data Sections

The tabs and variable names are described in detail in the following tables.

1. PHREEQCDirectCalc tab - This first tab allows the user to choose the corresponding PHREEQC Model Configuration unit and set some general options.
2. DInput tab - This tab allows the user to set the final conditions, specify the Input composition and perform calculations.
3. CFE - Optional tab, only visible if the UseCFE option is enabled on the first tab page.
4. PHREEQCResults tab - This tab displays the key results of the calculations.
5. Input tab - This tab displays a summary of the Input stream.
6. Output tab - This tab displays the Output stream results including the amounts of each species present in the final solution.
7. Diff tab - Optional tab, only visible if the ShowRxnDiff option is enabled on the first tab page. This tab displays the amounts of each species which are formed or reacted as part of the calculations.
8. ElemBal tab - This tab displays an elemental balance between the Input and Output streams.
9. PhDeport/Deportment tab - Optional tab, only visible if the PhaseElemDeportment option is enabled on the first tab page. This tab shows the movement of elements for the Solid, Liquid and Gas phases.
10. IPhDeport tab - Optional tab, only visible if the IPhaseElemDeportment option is enabled on the first tab page. This tab shows the movement of elements for the individual PHREEQC phases.
11. UnitTag.ParamSweep tab - Optional tab, only visible if the ShowPlotter option is enabled on the first tab page. This tab allows the user to generate sets of data.
12. SpForPlot tab - Optional tab, only visible if the SelectSp option is enabled on the UnitTag.ParamSweep tab. This tab allows the user to select which species to be reported in the sets of data to be generated.
13. Info tab - contains general settings for the unit and allows the user to include documentation about the unit and create Hyperlinks to external documents.

PHREEQCDirectCalc tab page

Unit Type: PHREEQCDirectCalc - The first tab page in the access window will have this name.

DInput tab page

This tab is used to define the Inputs for the PHREEQC calculation, including the composition in terms of PHREEQC species.

 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options Required Mass/Molar Flow: MassFlowReqd / QmReqd Input Visible with Mass StreamView. The mass flow required from the feeder. MoleFlowReqd / QMlReqd Input Visible with Mole StreamView. The molar flow required from the feeder. Temperature & Pressure Requirements: Temperature / T Input The required temperature of the user input mixture. Pressure / P Input The required pressure of the user input mixture. StreamView If the Mass button is clicked, the PHREEQC species will be entered/displayed in mass flow view. If the Mole button is clicked, the PHREEQC species will be entered/displayed in mole flow view. DFeed... SpeciesName The Species:Long or Short button is used to change the display of the Species names between the Short form, the Chemical compound, or the longer species names. NetCharge Display The NetCharge of the stream. BalancingIon List The chosen ion to be adjusted to maintain electroneutrality (zero Net Charge). If left as default "-", then no ions will be used to maintain electroneutrality and Net Charge could be non-zero. (The following tables allow the user to specify the composition of the Input by specifying the mass or mole of the individual PHREEQC species.)(Each table (one for each phase) has the following columns (one row for each species):) MassFlow / Qm Input Visible when Mass StreamView is selected. The user specified mass flow of each PHREEQC species. MassFrac / Mf Display Visible when Mass StreamView is selected. The mass fraction of the species in the total input. PhaseMassFrac / IPh:Mf Display Visible when Mass StreamView is selected. The mass fraction of the species in the displayed phase. MoleFlow / QMl Input Visible when Mole StreamView is selected. The user specified mole flow of each PHREEQC species. MoleFrac / Mlf Display Visible when Mole StreamView is selected. The mole fraction of the species in the total input. PhaseMoleFrac / IPh:Mlf Display Visible when Mole StreamView is selected. The mole fraction of the species in the displayed phase.

CFE tab page

This tab is only visible if the UseCFE option is enabled on the TCE tab page.

• This option allows a portion of a species to be locked up and not allowed to react.
• Applying CFE can have a significant effect on the final composition, use of this feature requires detailed knowledge of the process chemistry.
• This feature is unavailable if using SysCAD VLE with PHREEQC.
 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options Constrained Free Energy (CFE) Configuration CFE... SpeciesName The Species:Long or Short button is used to change the display of the Species names between the Short form, the Chemical compound, or the longer species names. Filter View Filter This button will enable or disable the species filter options. ShowUnmapped(Only visible if Filter is enabled) Tickbox When enabled, all species will be displayed. When disabled, only species that are mapped to a SysCAD species will be shown. Phases(Only visible if Filter is enabled) All No filtering of species based on phase. Solids Only show solid phase species, hide other species. Liquids Only show liquid phase species, hide other species. Vapours Only show vapour (gaseous) phase species, hide other species. Solids & Liquids Only show solid and liquid phase species, hide other species. Solids & Vapours Only show solid and vapour (gaseous) phase species, hide other species. Liquids & Vapours Only show liquid and vapour (gaseous) phase species, hide other species. IPhase Only show "IPhase" individual phase species, hide other species. The individual phases shown will depend on the PHREEQC database chosen. Filters Display Always set to 'Content'. Content(Only visible if Filter is enabled) All No filtering of species based on element or name. Contains Any Element This will display all species that contain any of the elements entered in their elemental definition. Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition. Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection. Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag. Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag. Select Input Only visible if Filter is enabled and Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples. (The following tables (one per phase) display the PHREEQC species from the selected database. The user can set the Inert Fraction for each species. Note that liquid ions are not shown on this page as the Inert Fractions cannot be set for them.)(Each table has the following column (one row per PHREEQC species):) InertFrac Input The user specified fraction of the species that is considered inert, ie. cannot react to form other species/ions. The presence of the inert fraction is still taken into account when calculating stream properties. This is only available as an input for molecular species (not ions).

PHREEQCResults tab page

 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options PHREEQC Calculation Results Summary Feed Massflow Summary PHREEQC.Feed.MassFlow / Qm Display The mass flow of material in the feed to the PHREEQC calculation. Same value as tag Feed.Qm. Product Massflow Summary PHREEQC.Prod.MassFlow / Qm Display The mass flow of material in the product of the PHREEQC calculation. Same value as tag Prod.Qm. Solids Yield Solids.Yield Display The solids concentration in the product stream. Solids.Precip Display The change in solids flow, feed-product. A positive value indicates precipitation has occurred. A negative value indicates dissolution has occurred. Stream Properties Summary Prod... Temperature / T Display The Temperature of the final solution. Pressure / P Display The Pressure of the final solution. MassFlow / Qm Display The Mass flow of the final solution. AqDensity / AqRho Display The density of aqueous species (solution) in the final solution. IonicStrength / I Display The molar Ionic Strength of the final solution. pH Display The pH of the final solution. Alkalinity Display The alkalinity of the final solution. WaterActivity Display The water activity of the final solution. TotalDissolvedSolids / TDS Display The mass concentration of Total Dissolved Solids (total aqueous-water) in the final solution. OsmoticPressure / OsmP Display The Osmotic Pressure of the final solution. Zeros If the Hide Zeros button is clicked, all phases/species that have NO mass flow will be hidden.If the Show Zeros button is clicked, all phases/species will be displayed, including those with zero mass flow. Note this setting applies to the subsequent pages as well. Feed... Feed Phase Flowrate Summary (The following table displays a summary of results for the different phases. The table has the following columns (one row per phase)): MassFlow / Qm Display The mass flow of the relevant phase in the feed. MassFrac / Mf Display The mass fraction of the relevant phase in the feed. MoleFlow / QMl Display The mole flow of the relevant phase in the feed. MoleFrac / Mlf Display The mole fraction of the relevant phase in the feed. Prod... Prod Phase Flowrate Summary (The following table displays a summary of results for the different phases. The table has the following columns (one row per phase)): MassFlow / Qm Display The mass flow of the relevant phase in the final solution. MassFrac / Mf Display The mass fraction of the relevant phase in the final solution. MoleFlow / QMl Display The mole flow of the relevant phase in the final solution. MoleFrac / Mlf Display The mole fraction of the relevant phase in the final solution. Summary... Calculation Summary LastCalcType Display This displays the type of calculation (OpMode) used for the last calculation. Remove If the user clicks on this button, SysCAD will remove duplicate error messages received. ErrorCount Display The total number of errors encountered in the last calculation. ErrorXX Display If there are error messages associated with the last calculation, they will be displayed here. ConvergenceError Display The largest numerical convergence error. This is often zero when the solution converges with no errors.

Input tab page

 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options Stream Properties Summary Feed... Temperature / T Display The Temperature of the feed solution. This is calculated using the SysCAD enthalpy context. Pressure / P Display The Pressure of the feed solution. MassFlow / Qm Display The Mass Flow of the feed solution. Feed... SpeciesName The Species:Long or Short button is used to change the display of the Species names between the Short form, the Chemical compound, or the longer species names. Zeros If the Hide Zeros button is clicked, all species that have NO mass flow will be hidden.If the Show Zeros button is clicked, all species will be displayed, including those with zero mass flow. StreamView If the Mass button is clicked, the species will be shown in mass flow view. If the Mole button is clicked, the species will be shown in mole flow view. Stream Mass Copy stream contents to clipboard, mass basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Mole Copy stream contents to clipboard, mole basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Unmapped Mass Copy unmapped stream contents to clipboard, mass basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Unmapped species are those which will not be mapped to the exiting SysCAD stream. Unmapped Mole Copy unmapped stream contents to clipboard, mole basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Unmapped species are those which will not be mapped to the exiting SysCAD stream. Filter View Filter This button will enable or disable the species filter options. ShowUnmapped(Only visible if Filter is enabled) Tickbox When enabled, all species will be displayed. When disabled, only species that are mapped to a SysCAD species will be shown. Phases(Only visible if Filter is enabled) All No filtering of species based on phase. Solids Only show solid phase species, hide other species. Liquids Only show liquid phase species, hide other species. Vapours Only show vapour (gaseous) phase species, hide other species. Solids & Liquids Only show solid and liquid phase species, hide other species. Solids & Vapours Only show solid and vapour (gaseous) phase species, hide other species. Liquids & Vapours Only show liquid and vapour (gaseous) phase species, hide other species. IPhase Only show "IPhase" individual phase species, hide other species. The individual phases shown will depend on the PHREEQC database chosen. Filters(Only visible if Filter is enabled) Content All species which meet the Phase and Content criteria will be displayed. Content & MassFrac Limit Only species which meet the Phase and Content criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed. Content & MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count. Content & MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count. MassFrac Limit Only species which meet the Phase criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed. MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count. MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count. Content(Only visible when one of the Content Filter options is selected) All No filtering of species based on element or name. Contains Any Element This will display all species that contain any of the elements entered in their elemental definition. Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition. Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection. Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag. Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag. Select Input Only visible if Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples. MassFrac.Limit Input Only visible if Filters = Content & MassFrac Limit or MassFrac Limit. The user specified MassFrac Limit, the maximum mass fraction to be displayed. MassFrac.Count Input Only visible if Filters = Content & MassFrac Largest, Content & MassFrac Smallest, MassFrac Largest or MassFrac Smallest. The user specified Mass Frac Count, the maximum number of species to be displayed. (The following tables display the mass/mole flow, mass/mole fraction of the individual species.)(Each table (one for each phase) has the following columns (one row for each species):) MassFlow / Qm Display Visible when StreamView = Mass. The mass flow of the species in the feed stream. MassFrac / Mf Display Visible when StreamView = Mass. The mass fraction of the species in the feed stream. PhaseMassFrac / IPh:Mf Display Visible when StreamView = Mass. The mass fraction of the species in the displayed phase. MoleFlow / QMl Display Visible when StreamView = Mole. The mole flow of the species in the feed stream. MoleFrac / Mlf Display Visible when StreamView = Mole. The mole fraction of the species in the feed stream. PhaseMoleFrac / IPh:Mlf Display Visible when StreamView = Mole. The mole fraction of the species in the displayed phase.

Diff tab page

This tab is only visible if ShowRxnDiff is ticked. The displayed results are the difference between input and output streams.

 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options Stream Properties Summary Diff... Temperature / T Display The Temperature difference between the feed and product solutions. This is calculated using the SysCAD enthalpy context. Pressure / P Display The Pressure difference between the feed and product solutions. MassFlow / Qm Display The Mass Flow difference between the feed and product solutions. Diff... SpeciesName The Species:Long or Short button is used to change the display of the Species names between the Short form, the Chemical compound, or the longer species names. Zeros If the Hide Zeros button is clicked, all species that have NO mass flow will be hidden.If the Show Zeros button is clicked, all species will be displayed, including those with zero mass flow. StreamView If the Mass button is clicked, the species will be shown in mass flow view. If the Mole button is clicked, the species will be shown in mole flow view. Stream Mass Copy stream contents to clipboard, mass basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Mole Copy stream contents to clipboard, mole basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Unmapped Mass Copy unmapped stream contents to clipboard, mass basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Unmapped species are those which will not be mapped to the exiting SysCAD stream. Unmapped Mole Copy unmapped stream contents to clipboard, mole basis, for pasting into Excel. If Zeros is set to hide, zero values will not be copied to the clipboard. Unmapped species are those which will not be mapped to the exiting SysCAD stream. Filter View Filter This button will enable or disable the species filter options. ShowUnmapped(Only visible if Filter is enabled) Tickbox When enabled, all species will be displayed. When disabled, only species that are mapped to a SysCAD species will be shown. Phases(Only visible if Filter is enabled) All No filtering of species based on phase. Solids Only show solid phase species, hide other species. Liquids Only show liquid phase species, hide other species. Vapours Only show vapour (gaseous) phase species, hide other species. Solids & Liquids Only show solid and liquid phase species, hide other species. Solids & Vapours Only show solid and vapour (gaseous) phase species, hide other species. Liquids & Vapours Only show liquid and vapour (gaseous) phase species, hide other species. IPhase Only show "IPhase" individual phase species, hide other species. The individual phases shown will depend on the PHREEQC database chosen. Filters(Only visible if Filter is enabled) Content All species which meet the Phase and Content criteria will be displayed. Content & MassFrac Limit Only species which meet the Phase and Content criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed. Content & MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count. Content & MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase and Content criteria will be displayed, where N = the user specified MassFrac.Count. MassFrac Limit Only species which meet the Phase criteria AND have a mass fraction greater than or equal to the user specified MassFrac.Limit will be displayed. MassFrac Largest Only the top N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count. MassFrac Smallest Only the bottom N species (based on Mass Fraction) which meet the Phase criteria will be displayed, where N = the user specified MassFrac.Count. Content(Only visible when one of the Content Filter options is selected) All No filtering of species based on element or name. Contains Any Element This will display all species that contain any of the elements entered in their elemental definition. Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition. Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection. Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag. Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag. Select Input Only visible if Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples. MassFrac.Limit Input Only visible if Filters = Content & MassFrac Limit or MassFrac Limit. The user specified MassFrac Limit, the maximum mass fraction to be displayed. MassFrac.Count Input Only visible if Filters = Content & MassFrac Largest, Content & MassFrac Smallest, MassFrac Largest or MassFrac Smallest. The user specified Mass Frac Count, the maximum number of species to be displayed. (The following tables display the mass/mole flow, mass/mole fraction of the individual species.)(Each table (one for each phase) has the following columns (one row for each species):) MassFlow / Qm Display Visible when StreamView = Mass. The difference in mass flow of the species. MassFrac / Mf Display Visible when StreamView = Mass. The difference in mass fraction of the species. PhaseMassFrac / IPh:Mf Display Visible when StreamView = Mass. The difference in mass fraction of the species in the displayed phase. MoleFlow / QMl Display Visible when StreamView = Mole. The difference in mole flow of the species. MoleFrac / Mlf Display Visible when StreamView = Mole. The difference in mole fraction of the species. PhaseMoleFrac / IPh:Mlf Display Visible when StreamView = Mole. The difference in mole fraction of the species in the displayed phase.

ElemBal tab page

This tab performs an element balance between the PHREEQC Input and Output streams.

 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options ElemBal... Tol.SigDigits Input This provides an easy way to change the Tol.Rel value. For example, 4 here will set Tol.Rel = 1.00e-4. If user changes the Tol.Rel value, this value will also be updated. Tol.Rel Input The relative tolerance for Element Balance (Input - Output). If the relative error is > Tol.Rel then an error is generated. Tol.Abs Input The absolute tolerance for Element Balance (Input - Output). If the absolute error is > Tol.Abs then an error is generated. PHREEQC... ElementBalanceView If the Mass button is clicked, the elements will be shown in mass flow view.If the Mole button is clicked, the elements will be shown in mole flow view. Zeros If the Hide Zeros button is clicked, all elements that have NO mass flow will be hidden.If the Show Zeros button is clicked, all elements will be displayed, including those with zero mass flow. PHREEQC Element Balance (The following table displays the mass/molar flows, and absolute and relative errors of the individual elements.)The table has the following columns (one row for each element): FlowIn / Qm.In Display Visible when ElementBalanceView = Mass. The mass flow of the element in the PHREEQC Input stream. FlowOut / Qm.Out Display Visible when ElementBalanceView = Mass. The mass flow of the element in the PHREEQC Output stream. The QRxnBypass stream is also included in this total. This can be viewed by clicking "ShowQRxnBypass". AbsErr / Qm.Err Display Visible when ElementBalanceView = Mass. The difference in mass flow of the element between the PHREEQC Output and Input streams. FlowIn / QMl.In Display Visible when ElementBalanceView = Mole. The molar flow of the element in the PHREEQC Input stream. FlowOut / QMl.Out Display Visible when ElementBalanceView = Mole. The molar flow of the element in the PHREEQC Output stream. AbsErr / QMl.Err Display Visible when ElementBalanceView = Mole. The difference in molar flow of the element between the PHREEQC Output and Input streams. RelErr Display The relative difference in flow of the element between the PHREEQC Output and Input streams, relative to the Input stream.

PhDeport tab page

This tab is only visible if PhaseElemDeportment is ticked. This tab shows the mass movement of elements for the Liquid, Solid and Gas phases.

 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options PD... ElementBalanceView If the Mass button is clicked, the elements will be shown in mass flow view.If the Mole button is clicked, the elements will be shown in mole flow view. Zeros If the Hide Zeros button is clicked, all elements that have NO mass flow will be hidden.If the Show Zeros button is clicked, all elements will be displayed, including those with zero mass flow. PHREEQC.Liquid... PHREEQC Deportment (The following table displays the mass/molar flows, and absolute and relative changes of the individual elements.)The table has the following columns (one row for each element): FlowIn / Qm.In Display Visible when ElementBalanceView = Mass. The mass flow of the element in the liquid phase of the Input stream. FlowOut / Qm.Out Display Visible when ElementBalanceView = Mass. The mass flow of the element in the liquid phase of the Output stream. Change / Qm.Chng Display Visible when ElementBalanceView = Mass. The change in mass flow of the element between the liquid phase of the Output and Input streams. FlowIn / QMl.In Display Visible when ElementBalanceView = Mole. The molar flow of the element in the liquid phase of the Input stream. FlowOut / QMl.Out Display Visible when ElementBalanceView = Mole. The molar flow of the element in the liquid phase of the Output stream. Change / QMl.Chng Display Visible when ElementBalanceView = Mole. The difference in molar flow of the element between the liquid phase of the Output and Input streams. RelChange Display The relative change in flow of the element between the liquid phase of the Output and Input streams, relative to the Input stream. PHREEQC.Solid... PHREEQC Deportment (The following table displays the mass/molar flows, and absolute and relative changes of the individual elements.)The table has the following columns (one row for each element): FlowIn / Qm.In Display Visible when ElementBalanceView = Mass. The mass flow of the element in the solid phase of the Input stream. FlowOut / Qm.Out Display Visible when ElementBalanceView = Mass. The mass flow of the element in the solid phase of the Output stream. Change / Qm.Chng Display Visible when ElementBalanceView = Mass. The change in mass flow of the element between the solid phase of the Output and Input streams. FlowIn / QMl.In Display Visible when ElementBalanceView = Mole. The molar flow of the element in the solid phase of the Input stream. FlowOut / QMl.Out Display Visible when ElementBalanceView = Mole. The molar flow of the element in the solid phase of the Output stream. Change / QMl.Chng Display Visible when ElementBalanceView = Mole. The difference in molar flow of the element between the solid phase of the Output and Input streams. RelChange Display The relative change in flow of the element between the solid phase of the Output and Input streams, relative to the Input stream. PHREEQC.Gas... PHREEQC Deportment (The following table displays the mass/molar flows, and absolute and relative changes of the individual elements.)The table has the following columns (one row for each element): FlowIn / Qm.In Display Visible when ElementBalanceView = Mass. The mass flow of the element in the gas phase of the Input stream. FlowOut / Qm.Out Display Visible when ElementBalanceView = Mass. The mass flow of the element in the gas phase of the Output stream. Change / Qm.Chng Display Visible when ElementBalanceView = Mass. The change in mass flow of the element between the gas phase of the Output and Input streams. FlowIn / QMl.In Display Visible when ElementBalanceView = Mole. The molar flow of the element in the gas phase of the Input stream. FlowOut / QMl.Out Display Visible when ElementBalanceView = Mole. The molar flow of the element in the gas phase of the Output stream. Change / QMl.Chng Display Visible when ElementBalanceView = Mole. The difference in molar flow of the element between the gas phase of the Output and Input streams. RelChange Display The relative change in flow of the element between the gas phase of the Output and Input streams, relative to the Input stream.

IPhDeport tab page

This tab is only visible if IPhaseElemDeportment is ticked. This tab shows the mass movement of elements for each PHREEQC phase.

 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options IPD... ElementBalanceView If the Mass button is clicked, the elements will be shown in mass flow view.If the Mole button is clicked, the elements will be shown in mole flow view. Zeros If the Hide Zeros button is clicked, all elements that have NO mass flow will be hidden.If the Show Zeros button is clicked, all elements will be displayed, including those with zero mass flow. PHREEQC.... PHREEQC Deportment (The following table displays the mass/molar flows, and absolute and relative changes of the individual elements.)The table has the following columns (one row for each element): FlowIn / Qm.In Display Visible when ElementBalanceView = Mass. The mass flow of the element in the selected PHREEQC phase of the Input stream. FlowOut / Qm.Out Display Visible when ElementBalanceView = Mass. The mass flow of the element in the selected PHREEQC phase of the Output stream. Change / Qm.Chng Display Visible when ElementBalanceView = Mass. The change in mass flow of the element between the selected PHREEQC phase of the Output and Input streams. FlowIn / QMl.In Display Visible when ElementBalanceView = Mole. The molar flow of the element in the selected PHREEQC phase of the Input stream. FlowOut / QMl.Out Display Visible when ElementBalanceView = Mole. The molar flow of the element in the selected PHREEQC phase of the Output stream. Change / QMl.Chng Display Visible when ElementBalanceView = Mole. The difference in molar flow of the element between the selected PHREEQC phase of the Output and Input streams. RelChange Display The relative change in flow of the element between the selected PHREEQC phase of the Output and Input streams, relative to the Input stream.

ParamSweep tab page

This tab is only visible if ShowPlotter is ticked and a calculation has been successfully performed (ie, performed a calculation by pressing the Calculate button on the PHREEQCDirectCalc tab page with no errors).

This tab allows the user to perform multiple calculations to generate a set of data. The data can be copied and pasted into external programs such as Excel to allow the data to be plotted and analysed.

SpForPlot tab page

This tab is only visible if the SelectSp option is enabled on the ParamSweep tab. It allows the user to select which species to be reported in the sets of data to be generated.

 Tag (Long/Short) Input / Calc Description/Calculated Variables / Options SpForPlot... SpeciesName The Species:Long or Short button is used to change the display of the Species names between the Short form, the Chemical compound, or the longer species names. SelectVisible User can select all the species which are currently visible in the access window. The ones that are visible may be limited by use of the Filter (see options below). UnselectVisible User can unselect all the species which are currently visible in the access window. The ones that are visible may be limited by use of the Filter (see options below). Filter View Filter This button will enable or disable the species filter options. ShowUnmapped(Only visible if Filter is enabled) Tickbox When enabled, all species will be displayed. When disabled, only species that are mapped to a SysCAD species will be shown. Phases(Only visible if Filter is enabled) All No filtering of species based on phase. Solids Only show solid phase species, hide other species. Liquids Only show liquid phase species, hide other species. Vapours Only show vapour (gaseous) phase species, hide other species. Solids & Liquids Only show solid and liquid phase species, hide other species. Solids & Vapours Only show solid and vapour (gaseous) phase species, hide other species. Liquids & Vapours Only show liquid and vapour (gaseous) phase species, hide other species. IPhase Only show "IPhase" individual phase species, hide other species. The individual phases shown will depend on the PHREEQC database chosen. Filters Display Always set to 'Content'. Content(Only visible if Filter is enabled) All No filtering of species based on element or name. Contains Any Element This will display all species that contain any of the elements entered in their elemental definition. Contains All Elements This will display only species that contain ALL of the elements entered in their elemental definition. Starts with ... This will display species that start with the text entered based on the short or long species tag depending on the current SpeciesTag selection. Contains any ... This will display species that contain the text entered in the currently displayed short or long species tag. Contains All ... This will display species that contain ALL the separate text entered in the currently displayed short or long species tag. Select Input Only visible if Filter is enabled and Content is NOT set to All. The user specified Elements or text to filter the species list. Refer to Species Filter for more information and examples. (The following tables (one per phase) display the PHREEQC species from the selected database. The user can select any number of species.)(Each table has the following column (one row per PHREEQC species):) Select Tickbox The properties (selected on the ParamSweep tab) of the selected species will be reported when the Generate function (ParamSweep tab) is used. SetAll...(displayed at the end of each phase) SelectAll User can select all the species in the relevant phase. UnselectAll User can unselect all the species in the relevant phase.

Adding this Model to a Project

Insert into Configuration file

Sort either by DLL or Group.

 DLL: ScdPHREEQC.dll → Units/Links → PHREEQC TCE: PHREEQC DirectCalc or Group: General → Units/Links → PHREEQC TCE: PHREEQC DirectCalc